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NCID-ZINC05573003

 MMsINC code: MMs02476550
Type: Ionized
Formula: C23H24NO8+
SMILES:   O(CC[NH3+])C1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)
C(=O)C
InChI:   InChI=1/C23H23NO8/c1-10(25)23(30)8-12-16(14(9-23)32-7-6-24)22(29)18-17(20(12)27)19(26)11-4-3-5-13(31-2)15(11)21(18)28/h3-5,14,27,29-30H,6-9,24H2,1-2H3/p+1/t14-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.444 g/mol  logS: -3.51646  SlogP: 0.54317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312042  Sterimol/B1: 2.32241  Sterimol/B2: 2.86036  Sterimol/B3: 3.71704
  Sterimol/B4: 10.0211  Sterimol/L: 16.6478 
 
 Surface and Volume Properties
  Accessible surface: 656.422  Positive charged surface: 478.588  Negative charged surface: 177.834  Volume: 387.75
  Hydrophobic surface: 435.676  Hydrophilic surface: 220.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02476549
NCID-ZINC05573003